ethyl 2-{[3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 208442
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCC(=O)OCC)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C23H18O8/c1-3-28-22(25)12-29-15-5-4-13-8-18(23(26)31-19(13)10-15)17-11-21(24)30-20-9-14(27-2)6-7-16(17)20/h4-11H,3,12H2,1-2H3
• InChIKey: SORFHZMBTVVCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-(7-methoxy-2-oxochromen-4-yl)-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164264352
• PubChem CID: 1783874

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.574144
• LogD (pH = 7.4): 2.574144
• Log P: 2.574144
• Molar Refractivity: 109.2608 cm^3
• Polarizability: 42.047733 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds